N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide

C19H31N3O3S — CID 99815559

IUPACN-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]([C@H](C)N)C2)cc1
InChIInChI=1S/C19H31N3O3S/c1-14(2)16-6-8-18(9-7-16)26(24,25)21-11-10-19(23)22-12-4-5-17(13-22)15(3)20/h6-9,14-15,17,21H,4-5,10-13,20H2,1-3H3/t15-,17-/m0/s1
InChIKeyZXWWIGDHGRGUOM-RDJZCZTQSA-N
MW381.54 g/mol
LogP2.06
Rot. Bonds7

About N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide

N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 99815559) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID99815559
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]([C@H](C)N)C2)cc1
InChIInChI=1S/C19H31N3O3S/c1-14(2)16-6-8-18(9-7-16)26(24,25)21-11-10-19(23)22-12-4-5-17(13-22)15(3)20/h6-9,14-15,17,21H,4-5,10-13,20H2,1-3H3/t15-,17-/m0/s1
InChIKeyZXWWIGDHGRGUOM-RDJZCZTQSA-N
XLogP2.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119595950
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119492656
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119520090
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9295871
N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 9294726
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 24537452
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]naphthalene-2-sulfonamide
CID 119380130

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide (CID 99815559) is N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]([C@H](C)N)C2)cc1.
What is the InChIKey of N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is ZXWWIGDHGRGUOM-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-14(2)16-6-8-18(9-7-16)26(24,25)21-11-10-19(23)22-12-4-5-17(13-22)15(3)20/h6-9,14-15,17,21H,4-5,10-13,20H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 99815559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).